(5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C22H26N2O4S2 — CID 59980391

IUPAC(5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SC3CCN(C/C=C/c4ccccc4)C3)S[C@H]12
InChIInChI=1S/C22H26N2O4S2/c1-2-16(25)17-19(26)24-18(21(27)28)22(30-20(17)24)29-15-10-12-23(13-15)11-6-9-14-7-4-3-5-8-14/h3-9,15-17,20,25H,2,10-13H2,1H3,(H,27,28)/b9-6+/t15?,16-,17+,20+/m0/s1
InChIKeyUSBHQRQPVXXXBS-ABYYXDJCSA-N
MW446.59 g/mol
LogP3.06
Rot. Bonds8

About (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 59980391) has the molecular formula C22H26N2O4S2 and a molecular weight of 446.59 g/mol. Its IUPAC name is (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID59980391
Molecular FormulaC22H26N2O4S2
Molecular Weight446.59 g/mol
Exact Mass446.13
IUPAC Name(5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SC3CCN(C/C=C/c4ccccc4)C3)S[C@H]12
InChIInChI=1S/C22H26N2O4S2/c1-2-16(25)17-19(26)24-18(21(27)28)22(30-20(17)24)29-15-10-12-23(13-15)11-6-9-14-7-4-3-5-8-14/h3-9,15-17,20,25H,2,10-13H2,1H3,(H,27,28)/b9-6+/t15?,16-,17+,20+/m0/s1
InChIKeyUSBHQRQPVXXXBS-ABYYXDJCSA-N
XLogP3.06
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(5R,6R)-3-[(3S)-1-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-3-yl]sulfanyl-6-[(1S)-1-hydroxypropyl]-2-methyl-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
CID 59980344
(5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(3S)-1-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-6-yl)pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 59980306
(5R,6R)-3-[2-(4-benzylpiperazin-1-yl)ethylsulfanyl]-6-[(1S)-1-hydroxypropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 59980470
(5R,6S)-3-(1,1-dioxothian-4-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70450846
1-(3-phenylprop-2-enyl)pyrrolidine-3-carboxylic acid
CID 76985412
(3R)-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-ol
CID 129368573
(5R,6R)-6-[(1S)-1-hydroxypropyl]-2-methyl-3-[(3-oxo-1,2-dihydroinden-1-yl)sulfanyl]-4-thia-1-azabicyclo[3.2.0]hept-2-en-7-one
CID 59980382
(6S)-6-(1-hydroxyethyl)-7-oxo-3-propylsulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 174229495
1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione
CID 108984484
2-cyclopropyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 110414400
(2R)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-ol
CID 95322641
2-[1-(3-phenylprop-2-enyl)piperidin-3-yl]acetic acid
CID 76954218

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 59980391) is (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C(SC3CCN(C/C=C/c4ccccc4)C3)S[C@H]12.
What is the InChIKey of (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is USBHQRQPVXXXBS-ABYYXDJCSA-N. The full InChI is InChI=1S/C22H26N2O4S2/c1-2-16(25)17-19(26)24-18(21(27)28)22(30-20(17)24)29-15-10-12-23(13-15)11-6-9-14-7-4-3-5-8-14/h3-9,15-17,20,25H,2,10-13H2,1H3,(H,27,28)/b9-6+/t15?,16-,17+,20+/m0/s1.
What are the key properties of (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 446.59 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 59980391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).